Computational Biology & Cheminformatics Expert

Role Title: Computational Biology & Cheminformatics Expert

Role Type: Contractor

Location: Remote

The company is engaging Computational Biology & Cheminformatics Experts to contribute their expertise to a customer’s computational drug discovery project. In this role, you'll apply your expertise to help train next-generation AI systems. Your work will shape how models learn, reason, and perform through high-quality, real-world input. No prior experience in AI is required — your domain knowledge is what matters.

Scope of Work

1. Analyze and interpret small-molecule and drug discovery datasets using advanced computational biology, bioinformatics, and cheminformatics methods.
2. Curate, annotate, and validate chemical and biological datasets (e.g., ChEMBL, PubChem, DrugBank) to support AI-driven discovery platforms.
3. Evaluate compound-target interactions, ADMET properties, and lead optimization strategies by integrating chemical, biological, and clinical data sources.
4. Provide expert insights on structure-activity and structure-property relationships (SAR/SPR), medicinal chemistry approaches, and experimental design considerations.
5. Build and implement code-based benchmark tasks (e.g., terminal/CLI-based environments) that reflect realistic computational drug discovery scenarios.
6. Develop reproducible environments (e.g., using Docker) and automated testing pipelines to ensure task correctness and solvability.
7. Assess and review AI-generated outputs for scientific rigor, accuracy, and practical relevance, delivering detailed written feedback and recommendations.

Preferred Qualifications

1. Advanced expertise in Computational Biology, Cheminformatics, Medicinal Chemistry, Biochemistry, or related fields; advanced degree (PhD, MSc, PharmD) highly valued but not strictly required.
2. Strong coding proficiency in Python (beyond analysis scripts), with hands-on experience building tools, pipelines, or testable code; familiarity with Git, GitHub, and Docker.
3. Extensive experience with cheminformatics toolkits and platforms such as RDKit, KNIME, Schrödinger, OpenEye, or MOE.
4. Proven track record in small-molecule drug discovery, SAR/QSAR evaluation, ADMET prediction, or virtual screening workflows.
5. Comfort working with public chemical and bioactivity databases and integrating diverse datasets for scientific analysis.
6. Demonstrated ability to clearly communicate complex chemical and biological concepts in written feedback and reports.
7. Experience participating in multidisciplinary and/or remote projects; familiarity with AI-assisted coding tools is a plus.